- InChI
- InChI=1S/C9H10O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4H,5-7H2
- InChI Key
- HEBMCVBCEDMUOF-UHFFFAOYSA-N
- Formula
- C9H10O
- SMILES
- c1ccc2c(c1)CCOC2
- Molecular Weight1
- 134.18
- CAS
- 493-05-0
- Other Names
-
- 1H-2-Benzopyran, 3,4-dihydro-
- isochromane
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- S°liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°liquid | -4850.50 ± 0.80 | kJ/mol | NIST |
| ΔfG° | 97.92 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -63.10 ± 1.10 | kJ/mol | NIST |
| ΔfH°liquid | -120.20 ± 1.10 | kJ/mol | NIST |
| ΔfusH° | 15.66 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 57.10 ± 0.10 | kJ/mol | NIST |
| ΔvapH° | [57.10; 57.10] | kJ/mol |
|
| ΔvapH° | 57.10 | kJ/mol | NIST |
| ΔvapH° | 57.10 | kJ/mol | NIST |
| IE | 8.90 | eV | NIST |
| log10WS | -2.14 | Crippen Calculated Property | |
| logPoct/wat | 1.759 | Crippen Calculated Property | |
| McVol | 108.920 | ml/mol | McGowan Calculated Property |
| Pc | 3970.51 | kPa | Joback Calculated Property |
| Inp | [1151.00; 1184.80] |
|
|
| Inp | 1184.80 | NIST | |
| Inp | 1151.00 | NIST | |
| Inp | 1151.00 | NIST | |
| Inp | 1184.80 | NIST | |
| I | [1751.10; 1751.10] |
|
|
| I | 1751.10 | NIST | |
| I | 1751.10 | NIST | |
| S°liquid | [247.02; 247.04] | J/mol×K |
|
| S°liquid | 247.02 | J/mol×K | NIST |
| S°liquid | 247.04 | J/mol×K | NIST |
| Tboil | 479.61 | K | Joback Calculated Property |
| Tc | 714.33 | K | Joback Calculated Property |
| Tfus | 277.50 | K | NIST |
| Vc | 0.403 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [227.70; 301.77] | J/mol×K | [479.61; 714.33] |
|
| Cp,gas | 227.70 | J/mol×K | 479.61 | Joback Calculated Property |
| Cp,gas | 242.55 | J/mol×K | 518.73 | Joback Calculated Property |
| Cp,gas | 256.31 | J/mol×K | 557.85 | Joback Calculated Property |
| Cp,gas | 269.05 | J/mol×K | 596.97 | Joback Calculated Property |
| Cp,gas | 280.82 | J/mol×K | 636.09 | Joback Calculated Property |
| Cp,gas | 291.71 | J/mol×K | 675.21 | Joback Calculated Property |
| Cp,gas | 301.77 | J/mol×K | 714.33 | Joback Calculated Property |
| Cp,liquid | [217.77; 217.81] | J/mol×K | [298.15; 298.15] |
|
| Cp,liquid | 217.77 | J/mol×K | 298.15 | NIST |
| Cp,liquid | 217.81 | J/mol×K | 298.15 | NIST |
| η | [0.0003715; 0.0028266] | Pa×s | [275.36; 479.61] |
|
| η | 0.0028266 | Pa×s | 275.36 | Joback Calculated Property |
| η | 0.0016733 | Pa×s | 309.40 | Joback Calculated Property |
| η | 0.0010990 | Pa×s | 343.44 | Joback Calculated Property |
| η | 0.0007787 | Pa×s | 377.49 | Joback Calculated Property |
| η | 0.0005841 | Pa×s | 411.53 | Joback Calculated Property |
| η | 0.0004578 | Pa×s | 445.57 | Joback Calculated Property |
| η | 0.0003715 | Pa×s | 479.61 | Joback Calculated Property |
| ΔfusH | [16.75; 16.75] | kJ/mol | [277.50; 277.50] |
|
| ΔfusH | 16.75 | kJ/mol | 277.50 | NIST |
| ΔfusH | 16.75 | kJ/mol | 277.50 | NIST |
| ΔfusH | 16.75 | kJ/mol | 277.50 | NIST |
| ΔsubH | [42.60; 55.60] | kJ/mol | [415.50; 415.50] |
|
| ΔsubH | 55.60 ± 0.10 | kJ/mol | 415.50 | NIST |
| ΔsubH | 52.90 ± 0.10 | kJ/mol | 415.50 | NIST |
| ΔsubH | 50.30 ± 0.10 | kJ/mol | 415.50 | NIST |
| ΔsubH | 48.70 ± 0.10 | kJ/mol | 415.50 | NIST |
| ΔsubH | 45.30 ± 0.30 | kJ/mol | 415.50 | NIST |
| ΔsubH | 42.60 ± 0.50 | kJ/mol | 415.50 | NIST |
| ΔfusS | 60.35 | J/mol×K | 277.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 363.20 | K | 1.60 | NIST |
Similar Compounds
Find more compounds similar to Isochroman.
Sources
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