Chemical Properties of 1-Heptanol (CAS 111-70-6)

InChI

InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

InChI Key

BBMCTIGTTCKYKF-UHFFFAOYSA-N

Formula

C7H16O

SMILES

CCCCCCCO

Molecular Weight¹

116.20

CAS

111-70-6

Other Names

• 1-HeptanoI
• 1-Heptyl alcohol
• 1-Hydroxyheptane
• Alcohol C7
• Enanthic alcohol
• Enanthyl alcohol
• Gentanol
• Heptan-1-ol
• Heptane-1-ol
• Heptanol-1
• Heptyl alcohol
• Heptyl alcohol, n-
• NSC 3703
• l'Alcool n-heptylique primaire
• n-C7H15OH
• n-Heptan-1-ol
• n-Heptanol
• n-Heptanol-1
• n-Heptyl alcohol

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• T_ig : Autoignition Temperature (K).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• μ : Dipole Moment (debye).
• η : Dynamic viscosity (Pa×s).
• T_flash,cc : Flash Point (Closed Cup Method) (K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_c : Critical density (kg/m³).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_gas : Molar entropy at standard conditions (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5600		KDB
PAff	799.00	kJ/mol	NIST
Tig	255.37	K	KDB
ΔcH°liquid	[-4642.52; -4631.90]	kJ/mol
ΔcH°liquid	-4637.80 ± 0.50	kJ/mol	NIST
ΔcH°liquid	-4638.01 ± 0.79	kJ/mol	NIST
ΔcH°liquid	-4642.52 ± 0.71	kJ/mol	NIST
ΔcH°liquid	-4631.90 ± 2.30	kJ/mol	NIST
ΔcH°liquid	-4631.90	kJ/mol	NIST
μ	1.70	debye	KDB
Tflash,cc	349.82	K	KDB
ΔfG°	-121.00	kJ/mol	KDB
ΔfH°gas	-332.00	kJ/mol	KDB
ΔfH°liquid	[-460.40; -398.80]	kJ/mol
ΔfH°liquid	-403.40 ± 0.50	kJ/mol	NIST
ΔfH°liquid	-403.20 ± 0.80	kJ/mol	NIST
ΔfH°liquid	-398.80 ± 0.84	kJ/mol	NIST
ΔfH°liquid	-409.40 ± 2.30	kJ/mol	NIST
ΔfH°liquid	-460.40 ± 3.00	kJ/mol	NIST
ΔfusH°	17.97	kJ/mol	Joback Calculated Property
ΔvapH°	[66.40; 69.70]	kJ/mol
ΔvapH°	66.81	kJ/mol	NIST
ΔvapH°	67.10	kJ/mol	NIST
ΔvapH°	66.90 ± 0.40	kJ/mol	NIST
ΔvapH°	66.50	kJ/mol	NIST
ΔvapH°	66.40	kJ/mol	NIST
ΔvapH°	66.81 ± 0.20	kJ/mol	NIST
ΔvapH°	66.80 ± 0.20	kJ/mol	NIST
ΔvapH°	67.80 ± 1.50	kJ/mol	NIST
ΔvapH°	Outlier 69.70	kJ/mol	NIST
IE	[9.84; 10.40]	eV
IE	10.40 ± 0.10	eV	NIST
IE	9.84	eV	NIST
IE	10.35	eV	NIST
log10WS	[-1.81; -1.81]
log10WS	-1.81		Aq. Sol...
log10WS	-1.81		Estimat...
logPoct/wat	1.949		Crippen Calculated Property
McVol	115.360	ml/mol	McGowan Calculated Property
Pc	[3058.00; 3160.00]	kPa
Pc	3058.00	kPa	KDB
Pc	3060.00 ± 20.00	kPa	NIST
Pc	3160.00 ± 50.00	kPa	NIST
Pc	3058.00 ± 20.00	kPa	NIST
Pc	3058.00 ± 20.00	kPa	NIST
ρc	[266.10; 267.26]	kg/m3
ρc	267.26 ± 2.32	kg/m3	NIST
ρc	267.26	kg/m3	NIST
ρc	266.10 ± 27.89	kg/m3	NIST
ρc	267.26 ± 3.49	kg/m3	NIST
Inp	[154.52; 989.00]
Inp	942.00		NIST
Inp	951.60		NIST
Inp	933.20		NIST
Inp	939.60		NIST
Inp	954.90		NIST
Inp	952.80		NIST
Inp	971.10		NIST
Inp	969.20		NIST
Inp	981.00		NIST
Inp	950.00		NIST
Inp	951.00		NIST
Inp	950.00		NIST
Inp	938.00		NIST
Inp	966.00		NIST
Inp	960.00		NIST
Inp	955.00		NIST
Inp	955.00		NIST
Inp	953.00		NIST
Inp	932.00		NIST
Inp	942.00		NIST
Inp	960.00		NIST
Inp	958.00		NIST
Inp	956.00		NIST
Inp	945.00		NIST
Inp	955.00		NIST
Inp	972.00		NIST
Inp	972.00		NIST
Inp	972.00		NIST
Inp	959.00		NIST
Inp	961.00		NIST
Inp	960.00		NIST
Inp	970.00		NIST
Inp	970.00		NIST
Inp	971.00		NIST
Inp	973.00		NIST
Inp	969.00		NIST
Inp	969.00		NIST
Inp	975.00		NIST
Inp	970.00		NIST
Inp	951.80		NIST
Inp	966.70		NIST
Inp	963.00		NIST
Inp	958.00		NIST
Inp	959.00		NIST
Inp	960.00		NIST
Inp	949.00		NIST
Inp	968.00		NIST
Inp	971.00		NIST
Inp	952.20		NIST
Inp	953.30		NIST
Inp	970.60		NIST
Inp	954.00		NIST
Inp	974.00		NIST
Inp	949.00		NIST
Inp	953.20		NIST
Inp	967.00		NIST
Inp	951.00		NIST
Inp	950.00		NIST
Inp	953.00		NIST
Inp	956.00		NIST
Inp	977.20		NIST
Inp	962.00		NIST
Inp	969.00		NIST
Inp	974.00		NIST
Inp	978.00		NIST
Inp	984.00		NIST
Inp	969.00		NIST
Inp	974.00		NIST
Inp	974.00		NIST
Inp	950.00		NIST
Inp	953.00		NIST
Inp	951.00		NIST
Inp	960.00		NIST
Inp	960.00		NIST
Inp	969.00		NIST
Inp	973.00		NIST
Inp	977.00		NIST
Inp	975.00		NIST
Inp	967.00		NIST
Inp	976.00		NIST
Inp	970.00		NIST
Inp	953.00		NIST
Inp	989.00		NIST
Inp	971.00		NIST
Inp	969.00		NIST
Inp	971.00		NIST
Inp	970.00		NIST
Inp	974.00		NIST
Inp	969.00		NIST
Inp	952.00		NIST
Inp	951.00		NIST
Inp	972.00		NIST
Inp	957.00		NIST
Inp	978.00		NIST
Inp	972.00		NIST
Inp	957.00		NIST
Inp	952.20		NIST
Inp	952.00		NIST
Inp	952.40		NIST
Inp	952.90		NIST
Inp	956.40		NIST
Inp	951.00		NIST
Inp	955.00		NIST
Inp	953.00		NIST
Inp	951.00		NIST
Inp	960.00		NIST
Inp	973.00		NIST
Inp	970.00		NIST
Inp	970.00		NIST
Inp	975.00		NIST
Inp	967.00		NIST
Inp	983.00		NIST
Inp	970.00		NIST
Inp	946.00		NIST
Inp	974.00		NIST
Inp	970.00		NIST
Inp	972.00		NIST
Inp	968.00		NIST
Inp	961.00		NIST
Inp	969.00		NIST
Inp	964.00		NIST
Inp	969.00		NIST
Inp	947.00		NIST
Inp	969.00		NIST
Inp	960.00		NIST
Inp	970.00		NIST
Inp	953.00		NIST
Inp	953.00		NIST
Inp	955.00		NIST
Inp	970.00		NIST
Inp	968.40		NIST
Inp	947.00		NIST
Inp	978.00		NIST
Inp	953.00		NIST
Inp	957.00		NIST
Inp	957.00		NIST
Inp	953.00		NIST
Inp	955.00		NIST
Inp	980.00		NIST
Inp	951.00		NIST
Inp	967.00		NIST
Inp	953.00		NIST
Inp	955.00		NIST
Inp	973.00		NIST
Inp	980.00		NIST
Inp	Outlier 154.52		NIST
Inp	Outlier 157.77		NIST
Inp	Outlier 155.86		NIST
Inp	970.00		NIST
Inp	969.00		NIST
Inp	963.00		NIST
Inp	968.00		NIST
Inp	954.00		NIST
Inp	951.00		NIST
Inp	972.00		NIST
Inp	977.20		NIST
Inp	984.00		NIST
I	[1405.00; 1471.00]
I	1456.00		NIST
I	Outlier 1405.00		NIST
I	1468.00		NIST
I	1427.00		NIST
I	1453.00		NIST
I	1427.00		NIST
I	1459.00		NIST
I	1467.00		NIST
I	1444.00		NIST
I	1461.00		NIST
I	1452.00		NIST
I	1431.00		NIST
I	1425.00		NIST
I	1460.00		NIST
I	1450.00		NIST
I	1423.00		NIST
I	1437.00		NIST
I	1450.00		NIST
I	1452.00		NIST
I	1461.00		NIST
I	1462.00		NIST
I	1441.00		NIST
I	1460.00		NIST
I	1463.00		NIST
I	1465.00		NIST
I	1462.00		NIST
I	1447.00		NIST
I	1446.00		NIST
I	1439.00		NIST
I	1452.00		NIST
I	1459.00		NIST
I	1439.00		NIST
I	1439.00		NIST
I	1456.00		NIST
I	1456.00		NIST
I	1443.00		NIST
I	1457.00		NIST
I	1460.00		NIST
I	1439.00		NIST
I	1470.00		NIST
I	1450.00		NIST
I	1457.00		NIST
I	Outlier 1421.00		NIST
I	1440.00		NIST
I	1440.00		NIST
I	1455.00		NIST
I	1440.00		NIST
I	1440.00		NIST
I	1458.00		NIST
I	1441.00		NIST
I	1460.00		NIST
I	1462.00		NIST
I	1463.00		NIST
I	1445.70		NIST
I	1452.90		NIST
I	1450.30		NIST
I	1447.40		NIST
I	1449.80		NIST
I	1449.30		NIST
I	1449.20		NIST
I	1448.40		NIST
I	1424.00		NIST
I	1460.00		NIST
I	1439.00		NIST
I	1444.00		NIST
I	1447.00		NIST
I	1459.00		NIST
I	1457.00		NIST
I	1449.00		NIST
I	1440.00		NIST
I	1468.00		NIST
I	1458.00		NIST
I	1464.00		NIST
I	1443.00		NIST
I	1458.00		NIST
I	1471.00		NIST
I	1457.00		NIST
I	1449.00		NIST
I	1462.00		NIST
I	1459.00		NIST
I	1454.00		NIST
I	1455.00		NIST
I	1462.00		NIST
I	1453.00		NIST
I	1457.00		NIST
I	1439.00		NIST
I	1463.00		NIST
I	1467.00		NIST
I	1452.00		NIST
I	1467.00		NIST
I	Outlier 1419.00		NIST
I	Outlier 1419.00		NIST
I	1458.00		NIST
I	1456.00		NIST
I	1460.00		NIST
I	1460.00		NIST
I	1467.00		NIST
I	1470.00		NIST
I	1456.00		NIST
I	1439.00		NIST
I	1450.00		NIST
I	1436.00		NIST
I	1440.00		NIST
I	1462.00		NIST
I	1460.00		NIST
I	1453.00		NIST
I	1429.00		NIST
I	1463.00		NIST
I	1468.00		NIST
I	1454.00		NIST
I	1459.00		NIST
I	1467.00		NIST
I	Outlier 1419.00		NIST
I	1452.00		NIST
I	1440.00		NIST
I	1470.00		NIST
I	1455.00		NIST
I	Outlier 1419.00		NIST
I	1449.00		NIST
I	1450.00		NIST
I	1430.00		NIST
I	1441.00		NIST
I	1456.00		NIST
I	1427.00		NIST
I	1452.00		NIST
I	1423.00		NIST
I	1460.00		NIST
I	1467.00		NIST
I	1436.00		NIST
I	1429.00		NIST
I	1455.00		NIST
I	1441.00		NIST
S°gas	485.80 ± 4.20	J/mol×K	NIST
S°liquid	325.90	J/mol×K	NIST
Tboil	[445.90; 450.15]	K
Tboil	449.60	K	KDB
Tboil	449.50	K	NIST
Tboil	447.30 ± 0.15	K	NIST
Tboil	449.55 ± 0.40	K	NIST
Tboil	Outlier 446.15 ± 2.00	K	NIST
Tboil	448.15 ± 2.00	K	NIST
Tboil	449.55 ± 1.00	K	NIST
Tboil	449.15 ± 2.00	K	NIST
Tboil	449.25 ± 0.50	K	NIST
Tboil	449.05 ± 0.50	K	NIST
Tboil	449.15 ± 0.50	K	NIST
Tboil	449.30 ± 0.50	K	NIST
Tboil	448.55 ± 0.30	K	NIST
Tboil	447.20 ± 0.60	K	NIST
Tboil	449.65 ± 2.00	K	NIST
Tboil	448.70 ± 0.60	K	NIST
Tboil	449.30 ± 0.20	K	NIST
Tboil	447.15 ± 2.00	K	NIST
Tboil	447.90 ± 2.00	K	NIST
Tboil	447.65 ± 3.00	K	NIST
Tboil	449.96 ± 0.40	K	NIST
Tboil	448.75 ± 0.35	K	NIST
Tboil	449.45 ± 0.50	K	NIST
Tboil	449.50 ± 0.20	K	NIST
Tboil	449.30 ± 0.30	K	NIST
Tboil	448.55 ± 2.00	K	NIST
Tboil	448.15 ± 2.00	K	NIST
Tboil	449.15 ± 0.50	K	NIST
Tboil	448.15 ± 2.00	K	NIST
Tboil	447.20 ± 0.40	K	NIST
Tboil	449.15 ± 3.00	K	NIST
Tboil	447.90 ± 1.00	K	NIST
Tboil	449.15 ± 2.00	K	NIST
Tboil	447.65 ± 2.00	K	NIST
Tboil	Outlier 446.15 ± 1.00	K	NIST
Tboil	448.15 ± 2.00	K	NIST
Tboil	448.15 ± 2.00	K	NIST
Tboil	450.15 ± 2.00	K	NIST
Tboil	Outlier 445.90 ± 1.00	K	NIST
Tboil	Outlier 445.90 ± 1.00	K	NIST
Tboil	448.15 ± 2.00	K	NIST
Tboil	447.65 ± 3.00	K	NIST
Tboil	448.70 ± 2.00	K	NIST
Tboil	449.15 ± 2.00	K	NIST
Tboil	448.95 ± 1.00	K	NIST
Tc	632.60	K	KDB
Tfus	[238.25; 239.40]	K
Tfus	238.65	K	Aq. Sol...
Tfus	239.00	K	KDB
Tfus	238.25 ± 0.50	K	NIST
Tfus	239.40 ± 0.50	K	NIST
Tfus	238.60 ± 0.40	K	NIST
Ttriple	240.00 ± 0.20	K	NIST
Vc	[0.435; 0.435]	m3/kmol
Vc	0.435	m3/kmol	KDB
Vc	0.435	m3/kmol	NIST
Zc	0.2529070		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[247.80; 305.68]	J/mol×K	[451.74; 612.20]
T(K) Ideal gas heat capacity (J/mol×K) 250 260 270 280 290 300 310 450 500 550 600
Cp,gas	247.80	J/mol×K	451.74	Joback Calculated Property
Cp,gas	258.38	J/mol×K	478.48	Joback Calculated Property
Cp,gas	268.58	J/mol×K	505.23	Joback Calculated Property
Cp,gas	278.39	J/mol×K	531.97	Joback Calculated Property
Cp,gas	287.84	J/mol×K	558.71	Joback Calculated Property
Cp,gas	296.94	J/mol×K	585.45	Joback Calculated Property
Cp,gas	305.68	J/mol×K	612.20	Joback Calculated Property
Cp,liquid	[270.80; 297.00]	J/mol×K	[298.00; 303.35]
T(K) Liquid phase heat capacity (J/mol×K) 270 275 280 285 290 295 298 300 302
Cp,liquid	274.10	J/mol×K	298.00	NIST
Cp,liquid	270.80	J/mol×K	298.15	NIST
Cp,liquid	272.29	J/mol×K	298.15	NIST
Cp,liquid	273.67	J/mol×K	298.15	NIST
Cp,liquid	278.57	J/mol×K	298.15	NIST
Cp,liquid	278.90	J/mol×K	302.97	NIST
Cp,liquid	297.00	J/mol×K	303.35	NIST
η	[0.0002110; 0.0673608]	Pa×s	[229.47; 451.74]
T(K) Dynamic viscosity (Pa×s) 0 0.01 0.02 0.03 0.04 0.05 0.06 0.07 300 400
η	0.0673608	Pa×s	229.47	Joback Calculated Property
η	0.0132124	Pa×s	266.51	Joback Calculated Property
η	0.0038567	Pa×s	303.56	Joback Calculated Property
η	0.0014716	Pa×s	340.61	Joback Calculated Property
η	0.0006783	Pa×s	377.65	Joback Calculated Property
η	0.0003591	Pa×s	414.70	Joback Calculated Property
η	0.0002110	Pa×s	451.74	Joback Calculated Property
ΔfusH	[18.16; 18.35]	kJ/mol	[239.90; 240.40]
ΔfusH	18.35	kJ/mol	239.90	NIST
ΔfusH	18.16	kJ/mol	240.40	NIST
ΔfusH	18.16	kJ/mol	240.40	NIST
ΔfusH	18.18	kJ/mol	240.40	NIST
ΔvapH	[48.12; 65.20]	kJ/mol	[310.50; 449.10]
T(K) Enthalpy of vaporization at a given temperature (kJ/mol) 50 55 60 65 350 400 450
ΔvapH	65.20	kJ/mol	310.50	NIST
ΔvapH	62.90	kJ/mol	379.00	NIST
ΔvapH	65.20	kJ/mol	391.00	NIST
ΔvapH	62.50	kJ/mol	392.50	NIST
ΔvapH	62.60	kJ/mol	393.00	NIST
ΔvapH	48.12	kJ/mol	449.10	KDB
ρl	822.00	kg/m3	293.00	KDB
ΔfusS	75.60	J/mol×K	240.40	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[344.87; 473.36]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.46759e+01
Coefficient B			-3.44597e+03
Coefficient C			-1.05377e+02
Temperature range, min.			344.87
Temperature range, max.			473.36
T(K) Vapor pressure (kPa) 0 50 100 150 200 350 400 450
Pvap	1.33	kPa	344.87	Calculated Property
Pvap	2.99	kPa	359.15	Calculated Property
Pvap	6.17	kPa	373.42	Calculated Property
Pvap	11.82	kPa	387.70	Calculated Property
Pvap	21.28	kPa	401.98	Calculated Property
Pvap	36.28	kPa	416.25	Calculated Property
Pvap	59.02	kPa	430.53	Calculated Property
Pvap	92.18	kPa	444.81	Calculated Property
Pvap	138.86	kPa	459.08	Calculated Property
Pvap	202.64	kPa	473.36	Calculated Property
Pvap	[1.63e-05; 2969.62]	kPa	[239.15; 631.90]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.98081e+02
Coefficient B			-1.56272e+04
Coefficient C			-2.63701e+01
Coefficient D			1.17680e-05
Temperature range, min.			239.15
Temperature range, max.			631.90
T(K) Vapor pressure (kPa) 0 500 1000 1500 2000 2500 3000 300 400 500 600
Pvap	1.63e-05	kPa	239.15	Calculated Property
Pvap	6.16e-03	kPa	282.79	Calculated Property
Pvap	0.31	kPa	326.43	Calculated Property
Pvap	4.57	kPa	370.07	Calculated Property
Pvap	31.12	kPa	413.71	Calculated Property
Pvap	127.11	kPa	457.34	Calculated Property
Pvap	368.82	kPa	500.98	Calculated Property
Pvap	849.17	kPa	544.62	Calculated Property
Pvap	1672.47	kPa	588.26	Calculated Property
Pvap	2969.62	kPa	631.90	Calculated Property

Similar Compounds

Find more compounds similar to 1-Heptanol.

Sources

• KDB Pure (Korean Thermophysical Properties Databank)
• KDB Vapor Pressure Data
• Crippen Method
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.